| Molecular Structural and Properties of 3-chloro-4 （dichloromethyl）5-hydroxy-2[5H]-furanone （MX） |
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| 引用本文： | 李欣,龙运前,齐晶瑶,王郁萍.Molecular Structural and Properties of 3-chloro-4 （dichloromethyl）5-hydroxy-2[5H]-furanone （MX）[J].哈尔滨工业大学学报(英文版),2004,11(2):129-132. |
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| 作者姓名： | 李欣 龙运前 齐晶瑶 王郁萍 |
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| 作者单位： | [1]Dept.ofAppliedChemistry,HarbinInstituteofTechnology,Harbin150090,China, [2]CollegeofArchitectureandCivilEngineering,BeijingUniversityofTechnology,Beijing100022,China） |
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| 基金项目： | Sponsored by the Heilongjiang Province Natural Science Foundation(Grant No. E0204) |
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| 摘 要： | 3-chloro-4 ( dichloromethyl )-5-hydroxy25H]-furanone (MX) formed during chlorination of water containing natural organic substances, is a very potent bacterial mutgen. Molecular mechanics calcula-tions to evaluate the conformation of structure, and to determine structure relationship properties are put for-ward. The investigations allow the correlation of molecular structures of MX with its properties, such as mass,partial charges, steric energy, frontier molecular orbital. The VRML molecular models have been investigated using Virtual Reality software. The spectral simulation of MX is illustrated. The principal aim is to develop an efficient method which control of MX.
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| 关 键 词： | 分子力学模拟 分子结构 光谱模拟 3-氯-4（双氯甲基）-5-羟基-2[5H]-呋喃酮 饮用水 MX 诱变剂 |
Molecular Structural and Properties of 3-chloro-4 (dichloromethyl)-5-hydroxy-2 [5H] -furanone (MX) |
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| LI Xin,LONG Yun-qian QI Jing-yao,WANG Yu-ping.Molecular Structural and Properties of 3-chloro-4 (dichloromethyl)-5-hydroxy-2 [5H] -furanone (MX)[J].Journal of Harbin Institute of Technology,2004,11(2):129-132. |
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| Authors: | LI Xin LONG Yun-qian QI Jing-yao WANG Yu-ping |
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| Affiliation: | Dept.of Applied Chemistry, Harbin Institute of Technology, Harbin 150090, China;College of Architecture and Civil Engineering, Beijing University of Technology, Beijing 100022, China |
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| Abstract: | 3-chloro-4 (dichloromethyl)-5- hydroxy-25H]-furanone (MX) formed during chlorination of water containing natural organic substances, is a very potent bacterial mutgen. Molecular mechanics calculations to evaluate the conformation of structure, and to determine structure relationship properties are put forward. The investigations allow the correlation of molecular structures of MX with its properties, such as mass, partial charges, steric energy, frontier molecular orbital. The VRML molecular models have been investigated using Virtual Reality software. The spectral simulation of MX is illustrated. The principal aim is to develop an efficient method which control of MX. |
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| Keywords: | MX molecular mechanics simulation spectral simulation |
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